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2650-17-1 molecular structure
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sodium 4-{[4-(ethylamino)-3-methylphenyl][(1E,4Z)-4-(ethyliminiumyl)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate

ChemBase ID: 295709
Molecular Formular: C25H27N2NaO6S2
Molecular Mass: 538.61145
Monoisotopic Mass: 538.12082288
SMILES and InChIs

SMILES:
CCNc1ccc(cc1C)/C(=C\1/C=C/C(=[NH+]/CC)/C(=C1)C)/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
Canonical SMILES:
CC/[NH+]=C\1/C=C/C(=C(\c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(c(c2)C)NCC)/C=C1C.[Na+]
InChI:
InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19+,27-23-;
InChIKey:
VVLFAAMTGMGYBS-MAHBNPEESA-M

Cite this record

CBID:295709 http://www.chembase.cn/molecule-295709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-{[4-(ethylamino)-3-methylphenyl][(1E,4Z)-4-(ethyliminiumyl)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
IUPAC Traditional name
sodium 4-{[4-(ethylamino)-3-methylphenyl][(1E,4Z)-4-(ethyliminio)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,3-disulfonate
Synonyms
Acid blue 147
C.I. 42135
Xylenecyanol FF
二甲苯苯胺
CAS Number
2650-17-1
EC Number
220-167-5
MDL Number
MFCD00019481
PubChem SID
180681240
PubChem CID
2735209

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 2735209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 140.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa -2.6180563 
H Acceptors H Donor
LogD (pH = 5.5) 0.9865303  LogD (pH = 7.4) 0.30429274 
Log P 2.2276492  Molar Refractivity 160.3409 cm3
Polarizability 53.538166 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 295°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
dye content 70% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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